N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase ID: 607544
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: N1c2c(C(C1=O)CC(=O)NCc1cc3c(OCO3)cc1)c(ccc2C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)ccc2C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O4/c1-11-3-4-12(2)19-18(11)14(20(24)22-19)8-17(23)21-9-13-5-6-15-16(7-13)26-10-25-15/h3-7,14H,8-10H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: KPYSLWIKTWWIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.530646
• LogD (pH = 7.4): 2.530645
• Log P: 2.530646
• Molar Refractivity: 97.6066 cm^3
• Polarizability: 36.808014 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.81
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4